Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70166405

Structure

InChI Key QJORNKIPCDPSFY-UHFFFAOYSA-N
Smiles O=Nc1c(N=O)c(N=O)c(N=O)c(N=O)c1N=O
InChI
InChI=1S/C6N6O6/c13-7-1-2(8-14)4(10-16)6(12-18)5(11-17)3(1)9-15

Physicochemical Descriptors

Property Name Value
Molecular Formula C6N6O6
Molecular Weight 251.99
AlogP 4.07
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 6.0
Polar Surface Area 176.58
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 15834-75-0
NORMAN SUSDAT
PubChem 85134
ChemSpider 76782.0